Molecular dynamics methods were used to model oxide-ion diffusion along Σ = 5 (310)/[001] grain boundaries in the cubic phase. Simulations of pure, and 8mol% yttria-stabilized material, at temperatures ranging from 1273 to 2673K revealed that, although the open grain-boundary structure permitted O transport to occur, the rate of diffusion was not as rapid as that in the bulk.

Oxide Ion Diffusion along Grain Boundaries in Zirconia: a Molecular Dynamics Study. C.A.J.Fisher, H.Matsubara: Solid State Ionics, 1998, 113-115, 311-8